REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1w1w_1_H DATA FIRST_RESID 483 DATA SEQUENCE KAIVQMAKIL RKELSEEKEV IFTDVLKSQA XXXXXXXXKR EASRGFFDIL DATA SEQUENCE SLATEGCIGL SQTEAFGNIK IDAKPALFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 483 K HA 0.000 nan 4.320 nan 0.000 0.191 483 K C 0.000 176.621 176.600 0.035 0.000 0.988 483 K CA 0.000 56.304 56.287 0.028 0.000 0.838 483 K CB 0.000 32.516 32.500 0.026 0.000 1.064 484 A N 4.531 127.378 122.820 0.046 0.000 2.132 484 A HA 0.153 4.473 4.320 0.000 0.000 0.213 484 A C 1.398 179.020 177.584 0.062 0.000 1.154 484 A CA 0.306 52.375 52.037 0.054 0.000 0.753 484 A CB -0.248 18.790 19.000 0.063 0.000 0.826 484 A HN 0.738 nan 8.150 nan 0.000 0.469 485 I N -0.112 120.500 120.570 0.069 0.000 3.010 485 I HA -0.168 4.002 4.170 0.000 0.000 0.271 485 I C 1.734 177.870 176.117 0.030 0.000 1.293 485 I CA 0.587 61.923 61.300 0.060 0.000 1.452 485 I CB -0.015 38.025 38.000 0.066 0.000 1.082 485 I HN 0.164 nan 8.210 nan 0.000 0.484 486 V N -0.443 119.489 119.914 0.030 0.000 2.492 486 V HA -0.130 3.990 4.120 0.000 0.000 0.241 486 V C 2.327 178.434 176.094 0.022 0.000 1.041 486 V CA 0.946 63.257 62.300 0.019 0.000 1.057 486 V CB -0.505 31.330 31.823 0.019 0.000 0.711 486 V HN 0.357 nan 8.190 nan 0.000 0.468 487 Q N 0.057 119.875 119.800 0.030 0.000 2.112 487 Q HA -0.277 4.063 4.340 0.000 0.000 0.206 487 Q C 2.183 178.203 176.000 0.034 0.000 0.987 487 Q CA 2.428 58.250 55.803 0.031 0.000 0.858 487 Q CB -0.237 28.521 28.738 0.034 0.000 0.905 487 Q HN 0.593 nan 8.270 nan 0.000 0.420 488 M N -0.272 119.352 119.600 0.041 0.000 2.254 488 M HA 0.009 4.489 4.480 0.000 0.000 0.265 488 M C 1.761 178.076 176.300 0.026 0.000 1.066 488 M CA 1.806 57.134 55.300 0.047 0.000 1.123 488 M CB -0.367 32.273 32.600 0.067 0.000 1.388 488 M HN 0.112 nan 8.290 nan 0.000 0.425 489 A N -0.097 122.729 122.820 0.009 0.000 2.066 489 A HA -0.098 4.222 4.320 0.000 0.000 0.218 489 A C 2.201 179.779 177.584 -0.010 0.000 1.157 489 A CA 1.590 53.616 52.037 -0.018 0.000 0.670 489 A CB -0.708 18.273 19.000 -0.031 0.000 0.804 489 A HN 0.633 nan 8.150 nan 0.000 0.453 490 K N 0.092 120.499 120.400 0.012 0.000 1.991 490 K HA 0.002 4.322 4.320 0.000 0.000 0.207 490 K C 1.740 178.359 176.600 0.032 0.000 1.045 490 K CA 1.335 57.637 56.287 0.025 0.000 0.937 490 K CB -0.325 32.191 32.500 0.028 0.000 0.720 490 K HN 0.397 nan 8.250 nan 0.000 0.438 491 I N 1.615 122.203 120.570 0.031 0.000 2.315 491 I HA -0.306 3.864 4.170 0.000 0.000 0.251 491 I C 2.169 178.307 176.117 0.036 0.000 1.125 491 I CA 1.142 62.462 61.300 0.033 0.000 1.392 491 I CB -0.178 37.841 38.000 0.031 0.000 1.065 491 I HN 0.269 nan 8.210 nan 0.000 0.424 492 L N -0.149 121.091 121.223 0.028 0.000 2.127 492 L HA -0.088 4.252 4.340 0.000 0.000 0.203 492 L C 2.725 179.608 176.870 0.022 0.000 1.080 492 L CA 0.759 55.611 54.840 0.021 0.000 0.768 492 L CB -0.476 41.582 42.059 -0.001 0.000 0.924 492 L HN 0.150 nan 8.230 nan 0.000 0.444 493 R N 0.767 121.274 120.500 0.012 0.000 2.120 493 R HA -0.211 4.129 4.340 0.000 0.000 0.234 493 R C 2.232 178.641 176.300 0.182 0.000 1.123 493 R CA 1.506 57.643 56.100 0.062 0.000 0.975 493 R CB 0.027 30.362 30.300 0.058 0.000 0.866 493 R HN 0.261 nan 8.270 nan 0.000 0.446 494 K N 0.771 121.237 120.400 0.110 0.000 1.991 494 K HA -0.129 4.191 4.320 0.000 0.000 0.208 494 K C 1.637 178.291 176.600 0.090 0.000 1.038 494 K CA 1.562 57.908 56.287 0.097 0.000 0.943 494 K CB -0.123 32.414 32.500 0.062 0.000 0.736 494 K HN 0.152 nan 8.250 nan 0.000 0.440 495 E N 0.694 120.934 120.200 0.068 0.000 2.233 495 E HA -0.206 4.144 4.350 0.000 0.000 0.199 495 E C 1.758 178.401 176.600 0.072 0.000 1.004 495 E CA 1.075 57.510 56.400 0.058 0.000 0.819 495 E CB -0.128 29.599 29.700 0.045 0.000 0.738 495 E HN 0.369 nan 8.360 nan 0.000 0.478 496 L N 0.232 121.515 121.223 0.100 0.000 2.612 496 L HA 0.035 4.375 4.340 0.000 0.000 0.230 496 L C 1.452 178.425 176.870 0.172 0.000 1.140 496 L CA 0.065 54.980 54.840 0.125 0.000 0.896 496 L CB 0.346 42.477 42.059 0.120 0.000 1.065 496 L HN -0.028 nan 8.230 nan 0.000 0.447 497 S N -1.024 114.759 115.700 0.137 0.000 2.523 497 S HA 0.099 4.569 4.470 0.000 0.000 0.217 497 S C 1.104 175.728 174.600 0.041 0.000 0.996 497 S CA -0.074 58.176 58.200 0.083 0.000 0.921 497 S CB 0.397 63.636 63.200 0.065 0.000 0.829 497 S HN 0.409 nan 8.310 nan 0.000 0.495 498 E N 0.731 120.959 120.200 0.048 0.000 2.630 498 E HA 0.282 4.632 4.350 0.000 0.000 0.218 498 E C -0.219 176.400 176.600 0.031 0.000 0.977 498 E CA 0.049 56.468 56.400 0.031 0.000 1.038 498 E CB 0.800 30.517 29.700 0.029 0.000 1.051 498 E HN 0.166 nan 8.360 nan 0.000 0.487 499 E N -0.168 120.056 120.200 0.041 0.000 2.392 499 E HA 0.161 4.511 4.350 0.000 0.000 0.281 499 E C -0.556 176.071 176.600 0.046 0.000 1.088 499 E CA -0.395 56.028 56.400 0.037 0.000 0.850 499 E CB 0.820 30.540 29.700 0.034 0.000 1.267 499 E HN -0.146 nan 8.360 nan 0.000 0.438 500 K N 0.464 120.886 120.400 0.038 0.000 2.128 500 K HA 0.133 4.453 4.320 0.000 0.000 0.202 500 K C 0.013 176.637 176.600 0.039 0.000 1.050 500 K CA 0.630 56.941 56.287 0.040 0.000 0.966 500 K CB 0.268 32.786 32.500 0.030 0.000 0.759 500 K HN 0.370 nan 8.250 nan 0.000 0.454 501 E N 0.329 120.550 120.200 0.035 0.000 2.227 501 E HA 0.327 4.677 4.350 0.000 0.000 0.268 501 E C -1.708 174.915 176.600 0.039 0.000 0.907 501 E CA -0.681 55.739 56.400 0.035 0.000 0.786 501 E CB 1.919 31.637 29.700 0.030 0.000 1.191 501 E HN -0.221 nan 8.360 nan 0.000 0.411 502 V N 4.143 124.084 119.914 0.045 0.000 2.808 502 V HA 0.420 4.540 4.120 0.000 0.000 0.308 502 V C -0.324 175.811 176.094 0.069 0.000 1.099 502 V CA -0.756 61.575 62.300 0.051 0.000 0.920 502 V CB 1.813 33.668 31.823 0.054 0.000 1.014 502 V HN 0.716 nan 8.190 nan 0.000 0.425 503 I N 3.210 123.820 120.570 0.068 0.000 2.385 503 I HA 0.250 4.420 4.170 0.000 0.000 0.294 503 I C 1.040 177.235 176.117 0.130 0.000 0.988 503 I CA -0.379 60.978 61.300 0.095 0.000 1.265 503 I CB 1.664 39.703 38.000 0.064 0.000 1.388 503 I HN 0.811 nan 8.210 nan 0.000 0.480 504 F N 4.826 124.802 119.950 0.044 0.000 2.091 504 F HA -0.286 4.241 4.527 0.000 0.000 0.299 504 F C 2.247 178.079 175.800 0.053 0.000 1.103 504 F CA 2.388 60.424 58.000 0.060 0.000 1.228 504 F CB -0.584 38.475 39.000 0.097 0.000 0.984 504 F HN 0.536 nan 8.300 nan 0.000 0.477 505 T N 0.083 114.525 114.554 -0.186 0.000 2.737 505 T HA -0.215 4.135 4.350 0.000 0.000 0.269 505 T C 1.488 176.059 174.700 -0.215 0.000 1.040 505 T CA 1.641 63.573 62.100 -0.281 0.000 1.142 505 T CB -0.453 68.359 68.868 -0.093 0.000 0.861 505 T HN 0.297 nan 8.240 nan 0.000 0.456 506 D N 0.771 121.105 120.400 -0.110 0.000 2.097 506 D HA -0.027 4.613 4.640 0.000 0.000 0.197 506 D C 2.360 178.613 176.300 -0.079 0.000 0.984 506 D CA 0.610 54.569 54.000 -0.069 0.000 0.826 506 D CB -0.562 40.227 40.800 -0.020 0.000 0.973 506 D HN 0.219 nan 8.370 nan 0.000 0.460 507 V N 1.331 121.200 119.914 -0.075 0.000 2.392 507 V HA -0.221 3.899 4.120 0.000 0.000 0.249 507 V C 2.659 178.696 176.094 -0.095 0.000 1.059 507 V CA 1.133 63.407 62.300 -0.043 0.000 1.051 507 V CB -0.472 31.372 31.823 0.035 0.000 0.658 507 V HN 0.207 nan 8.190 nan 0.000 0.455 508 L N -0.092 120.988 121.223 -0.237 0.000 2.017 508 L HA -0.212 4.128 4.340 0.000 0.000 0.208 508 L C 2.661 179.457 176.870 -0.124 0.000 1.073 508 L CA 2.110 56.816 54.840 -0.223 0.000 0.745 508 L CB -0.681 41.138 42.059 -0.400 0.000 0.894 508 L HN 0.359 nan 8.230 nan 0.000 0.432 509 K N 0.735 121.061 120.400 -0.124 0.000 2.052 509 K HA -0.227 4.093 4.320 0.000 0.000 0.215 509 K C 1.187 177.760 176.600 -0.045 0.000 1.053 509 K CA 1.975 58.218 56.287 -0.074 0.000 0.934 509 K CB -0.252 32.211 32.500 -0.063 0.000 0.717 509 K HN 0.370 nan 8.250 nan 0.000 0.450 510 S N 0.947 116.625 115.700 -0.037 0.000 4.175 510 S HA 0.110 4.580 4.470 0.000 0.000 0.193 510 S C 0.027 174.621 174.600 -0.011 0.000 1.373 510 S CA -0.321 57.869 58.200 -0.017 0.000 0.908 510 S CB 0.537 63.733 63.200 -0.008 0.000 1.547 510 S HN 0.432 nan 8.310 nan 0.000 0.440 511 Q N -0.106 119.687 119.800 -0.013 0.000 1.753 511 Q HA 0.428 4.768 4.340 0.000 0.000 0.170 511 Q C -0.292 175.705 176.000 -0.005 0.000 0.799 511 Q CA 0.204 56.005 55.803 -0.004 0.000 0.842 511 Q CB 1.081 29.819 28.738 -0.001 0.000 1.238 511 Q HN 0.843 nan 8.270 nan 0.000 0.381 522 R N 1.539 122.062 120.500 0.038 0.000 2.189 522 R HA -0.012 4.328 4.340 0.000 0.000 0.218 522 R C 0.914 177.252 176.300 0.063 0.000 1.074 522 R CA 1.986 58.111 56.100 0.043 0.000 0.991 522 R CB 0.121 30.438 30.300 0.028 0.000 0.883 522 R HN 0.319 nan 8.270 nan 0.000 0.457 523 E N 0.225 120.462 120.200 0.061 0.000 2.086 523 E HA -0.015 4.335 4.350 0.000 0.000 0.190 523 E C 2.068 178.742 176.600 0.124 0.000 0.975 523 E CA 0.739 57.184 56.400 0.076 0.000 0.813 523 E CB -0.129 29.598 29.700 0.045 0.000 0.768 523 E HN 0.375 nan 8.360 nan 0.000 0.457 524 A N 2.058 124.946 122.820 0.113 0.000 1.883 524 A HA -0.238 4.082 4.320 0.000 0.000 0.217 524 A C 2.441 180.206 177.584 0.301 0.000 1.186 524 A CA 2.242 54.388 52.037 0.181 0.000 0.624 524 A CB -0.800 18.264 19.000 0.106 0.000 0.822 524 A HN 0.318 nan 8.150 nan 0.000 0.444 525 S N -0.357 115.469 115.700 0.210 0.000 2.383 525 S HA -0.158 4.312 4.470 0.000 0.000 0.227 525 S C 1.929 176.711 174.600 0.302 0.000 1.026 525 S CA 1.245 59.596 58.200 0.253 0.000 0.981 525 S CB -0.361 62.934 63.200 0.160 0.000 0.818 525 S HN 0.541 nan 8.310 nan 0.000 0.472 526 R N 2.076 122.709 120.500 0.223 0.000 2.081 526 R HA 0.048 4.388 4.340 0.000 0.000 0.235 526 R C 2.408 178.875 176.300 0.277 0.000 1.131 526 R CA 1.720 57.942 56.100 0.203 0.000 0.960 526 R CB -1.264 29.114 30.300 0.129 0.000 0.856 526 R HN 0.483 nan 8.270 nan 0.000 0.436 527 G N -0.856 108.136 108.800 0.319 0.000 2.403 527 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 527 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 527 G C 1.274 176.414 174.900 0.399 0.000 1.154 527 G CA 0.429 45.756 45.100 0.378 0.000 0.784 527 G HN 0.365 nan 8.290 nan 0.000 0.538 528 F N 0.927 121.009 119.950 0.220 0.000 2.126 528 F HA -0.009 4.518 4.527 0.000 0.000 0.299 528 F C 2.083 177.839 175.800 -0.072 0.000 1.096 528 F CA 0.951 58.876 58.000 -0.124 0.000 1.255 528 F CB -0.412 38.559 39.000 -0.048 0.000 0.997 528 F HN 0.162 nan 8.300 nan 0.000 0.479 529 F N 1.218 121.152 119.950 -0.027 0.000 2.084 529 F HA -0.183 4.344 4.527 0.000 0.000 0.296 529 F C 2.297 178.015 175.800 -0.137 0.000 1.111 529 F CA 2.059 59.985 58.000 -0.123 0.000 1.224 529 F CB -0.809 38.184 39.000 -0.012 0.000 0.991 529 F HN -0.116 nan 8.300 nan 0.000 0.471 530 D N 0.921 121.354 120.400 0.055 0.000 2.133 530 D HA -0.263 4.377 4.640 0.000 0.000 0.192 530 D C 2.456 178.651 176.300 -0.174 0.000 1.001 530 D CA 2.145 56.137 54.000 -0.014 0.000 0.844 530 D CB -0.596 40.269 40.800 0.108 0.000 0.944 530 D HN 0.379 nan 8.370 nan 0.000 0.447 531 I N 0.471 120.924 120.570 -0.194 0.000 2.099 531 I HA -0.270 3.900 4.170 0.000 0.000 0.239 531 I C 2.540 178.446 176.117 -0.352 0.000 1.066 531 I CA 0.793 61.948 61.300 -0.240 0.000 1.324 531 I CB -0.338 37.478 38.000 -0.307 0.000 1.037 531 I HN -0.005 nan 8.210 nan 0.000 0.401 532 L N 0.013 120.919 121.223 -0.529 0.000 2.043 532 L HA -0.286 4.054 4.340 0.000 0.000 0.212 532 L C 2.757 179.335 176.870 -0.487 0.000 1.075 532 L CA 1.637 56.145 54.840 -0.552 0.000 0.752 532 L CB -0.667 40.967 42.059 -0.708 0.000 0.891 532 L HN 0.283 nan 8.230 nan 0.000 0.432 533 S N -0.054 115.296 115.700 -0.584 0.000 2.345 533 S HA -0.120 4.350 4.470 0.000 0.000 0.220 533 S C 2.010 176.460 174.600 -0.250 0.000 1.031 533 S CA 1.058 58.992 58.200 -0.443 0.000 0.996 533 S CB -0.199 62.739 63.200 -0.437 0.000 0.882 533 S HN 0.289 nan 8.310 nan 0.000 0.445 534 L N 1.144 122.240 121.223 -0.212 0.000 2.042 534 L HA -0.104 4.236 4.340 0.000 0.000 0.210 534 L C 2.940 179.720 176.870 -0.150 0.000 1.076 534 L CA 1.324 56.075 54.840 -0.149 0.000 0.749 534 L CB -0.679 41.305 42.059 -0.125 0.000 0.893 534 L HN 0.434 nan 8.230 nan 0.000 0.432 535 A N -0.622 122.092 122.820 -0.177 0.000 1.902 535 A HA -0.201 4.119 4.320 0.000 0.000 0.217 535 A C 2.346 179.845 177.584 -0.141 0.000 1.181 535 A CA 2.322 54.266 52.037 -0.155 0.000 0.623 535 A CB -0.891 18.002 19.000 -0.178 0.000 0.818 535 A HN 0.398 nan 8.150 nan 0.000 0.443 536 T N 0.151 114.606 114.554 -0.165 0.000 2.821 536 T HA -0.122 4.228 4.350 0.000 0.000 0.267 536 T C 1.665 176.303 174.700 -0.103 0.000 1.046 536 T CA 1.605 63.624 62.100 -0.135 0.000 1.139 536 T CB -0.267 68.509 68.868 -0.154 0.000 0.871 536 T HN 0.674 nan 8.240 nan 0.000 0.454 537 E N 0.308 120.446 120.200 -0.105 0.000 2.204 537 E HA 0.092 4.442 4.350 0.000 0.000 0.194 537 E C 1.623 178.180 176.600 -0.072 0.000 0.989 537 E CA 0.539 56.892 56.400 -0.079 0.000 0.824 537 E CB -0.082 29.573 29.700 -0.076 0.000 0.756 537 E HN 0.571 nan 8.360 nan 0.000 0.477 538 G N 0.104 108.854 108.800 -0.084 0.000 2.148 538 G HA2 -0.241 3.719 3.960 0.000 0.000 0.203 538 G HA3 -0.241 3.719 3.960 0.000 0.000 0.203 538 G C 0.789 175.638 174.900 -0.084 0.000 0.993 538 G CA 0.075 45.130 45.100 -0.075 0.000 0.661 538 G HN 0.351 nan 8.290 nan 0.000 0.518 539 C N 0.083 119.321 119.300 -0.103 0.000 2.618 539 C HA 0.691 5.151 4.460 0.000 0.000 0.264 539 C C 1.081 175.983 174.990 -0.147 0.000 1.334 539 C CA 0.356 59.293 59.018 -0.134 0.000 1.731 539 C CB -0.855 26.799 27.740 -0.143 0.000 1.852 539 C HN 0.517 nan 8.230 nan 0.000 0.566 540 I N -0.987 119.513 120.570 -0.117 0.000 3.006 540 I HA 0.530 4.700 4.170 0.000 0.000 0.306 540 I C -0.241 175.825 176.117 -0.085 0.000 1.250 540 I CA -0.228 61.010 61.300 -0.104 0.000 0.996 540 I CB 2.031 39.969 38.000 -0.104 0.000 1.261 540 I HN 0.147 nan 8.210 nan 0.000 0.442 541 G N 4.516 113.277 108.800 -0.065 0.000 2.420 541 G HA2 0.766 4.726 3.960 0.000 0.000 0.331 541 G HA3 0.766 4.726 3.960 0.000 0.000 0.331 541 G C -1.444 173.424 174.900 -0.054 0.000 1.168 541 G CA -0.428 44.639 45.100 -0.055 0.000 0.936 541 G HN 0.390 nan 8.290 nan 0.000 0.479 542 L N 1.068 122.254 121.223 -0.061 0.000 2.370 542 L HA 0.774 5.114 4.340 0.000 0.000 0.266 542 L C -0.127 176.717 176.870 -0.044 0.000 1.002 542 L CA -0.925 53.880 54.840 -0.059 0.000 0.818 542 L CB 2.609 44.608 42.059 -0.099 0.000 1.325 542 L HN 0.740 nan 8.230 nan 0.000 0.418 543 S N 1.570 117.254 115.700 -0.027 0.000 2.543 543 S HA 0.553 5.023 4.470 0.000 0.000 0.273 543 S C -1.335 173.260 174.600 -0.007 0.000 1.152 543 S CA -0.835 57.354 58.200 -0.019 0.000 0.910 543 S CB 2.266 65.460 63.200 -0.011 0.000 1.105 543 S HN 0.677 nan 8.310 nan 0.000 0.465 544 Q N 0.839 120.630 119.800 -0.014 0.000 2.331 544 Q HA 0.559 4.899 4.340 0.000 0.000 0.272 544 Q C -0.245 175.748 176.000 -0.012 0.000 1.062 544 Q CA -0.680 55.119 55.803 -0.008 0.000 0.806 544 Q CB 2.228 30.953 28.738 -0.022 0.000 1.312 544 Q HN 0.830 nan 8.270 nan 0.000 0.431 545 T N 1.632 116.185 114.554 -0.001 0.000 2.953 545 T HA 0.096 4.446 4.350 0.000 0.000 0.247 545 T C -0.439 174.259 174.700 -0.004 0.000 1.029 545 T CA 0.750 62.850 62.100 -0.001 0.000 1.144 545 T CB 0.197 69.070 68.868 0.009 0.000 0.870 545 T HN 0.513 nan 8.240 nan 0.000 0.446 546 E N -0.465 119.735 120.200 0.001 0.000 2.299 546 E HA 0.700 5.050 4.350 0.000 0.000 0.265 546 E C 0.845 177.433 176.600 -0.019 0.000 0.911 546 E CA -0.324 56.079 56.400 0.004 0.000 0.789 546 E CB 1.579 31.298 29.700 0.032 0.000 1.246 546 E HN 0.114 nan 8.360 nan 0.000 0.427 547 A N 1.495 124.303 122.820 -0.020 0.000 2.223 547 A HA -0.272 4.048 4.320 0.000 0.000 0.247 547 A C 0.624 178.037 177.584 -0.286 0.000 2.041 547 A CA 2.046 54.023 52.037 -0.100 0.000 0.965 547 A CB -0.862 18.234 19.000 0.160 0.000 0.749 547 A HN 0.554 nan 8.150 nan 0.000 0.510 548 F N 0.574 120.529 119.950 0.008 0.000 2.975 548 F HA 0.479 5.006 4.527 0.000 0.000 0.311 548 F C 1.310 177.119 175.800 0.015 0.000 1.239 548 F CA -0.237 57.766 58.000 0.004 0.000 1.282 548 F CB -0.142 38.852 39.000 -0.010 0.000 1.071 548 F HN 0.448 nan 8.300 nan 0.000 0.516 549 G N 0.048 108.905 108.800 0.095 0.000 2.508 549 G HA2 0.125 4.085 3.960 0.000 0.000 0.278 549 G HA3 0.125 4.085 3.960 0.000 0.000 0.278 549 G C -0.195 174.757 174.900 0.087 0.000 1.389 549 G CA -0.809 44.342 45.100 0.084 0.000 1.050 549 G HN 0.344 nan 8.290 nan 0.000 0.522 550 N N -0.975 117.773 118.700 0.079 0.000 2.530 550 N HA 0.260 5.000 4.740 0.000 0.000 0.273 550 N C -0.471 175.097 175.510 0.097 0.000 1.173 550 N CA -0.129 52.980 53.050 0.097 0.000 0.967 550 N CB 1.208 39.741 38.487 0.077 0.000 1.109 550 N HN 0.196 nan 8.380 nan 0.000 0.453 551 I N 2.288 122.945 120.570 0.145 0.000 2.307 551 I HA 0.162 4.332 4.170 0.000 0.000 0.289 551 I C -0.103 176.081 176.117 0.113 0.000 1.021 551 I CA -0.480 60.892 61.300 0.119 0.000 1.224 551 I CB 0.842 38.925 38.000 0.138 0.000 1.376 551 I HN 0.265 nan 8.210 nan 0.000 0.470 552 K N 7.524 127.963 120.400 0.063 0.000 2.285 552 K HA 0.508 4.828 4.320 0.000 0.000 0.286 552 K C -0.632 175.990 176.600 0.037 0.000 1.072 552 K CA -0.231 56.087 56.287 0.052 0.000 0.913 552 K CB 1.085 33.605 32.500 0.034 0.000 1.067 552 K HN 0.521 nan 8.250 nan 0.000 0.479 553 I N 4.322 124.921 120.570 0.049 0.000 2.312 553 I HA 0.117 4.287 4.170 0.000 0.000 0.290 553 I C 0.030 176.159 176.117 0.020 0.000 1.008 553 I CA -0.576 60.741 61.300 0.029 0.000 1.226 553 I CB 0.924 38.955 38.000 0.052 0.000 1.371 553 I HN 0.642 nan 8.210 nan 0.000 0.468 554 D N 6.116 126.518 120.400 0.003 0.000 2.457 554 D HA 0.580 5.220 4.640 0.000 0.000 0.240 554 D C -0.683 175.609 176.300 -0.013 0.000 1.041 554 D CA -0.638 53.367 54.000 0.007 0.000 0.861 554 D CB 2.538 43.344 40.800 0.010 0.000 1.394 554 D HN 0.456 nan 8.370 nan 0.000 0.473 555 A N 1.818 124.636 122.820 -0.004 0.000 2.351 555 A HA 0.448 4.768 4.320 0.000 0.000 0.257 555 A C 0.073 177.636 177.584 -0.034 0.000 1.087 555 A CA -0.487 51.518 52.037 -0.053 0.000 0.798 555 A CB 0.634 19.605 19.000 -0.048 0.000 1.033 555 A HN 0.464 nan 8.150 nan 0.000 0.488 556 K N 1.447 121.790 120.400 -0.094 0.000 2.281 556 K HA 0.392 4.712 4.320 0.000 0.000 0.242 556 K C -2.001 174.578 176.600 -0.034 0.000 0.971 556 K CA -2.097 54.163 56.287 -0.044 0.000 0.834 556 K CB 1.581 34.045 32.500 -0.060 0.000 1.181 556 K HN 0.391 nan 8.250 nan 0.000 0.435 557 P HA -0.254 nan 4.420 nan 0.000 0.217 557 P C 1.010 178.358 177.300 0.079 0.000 1.151 557 P CA 1.602 64.783 63.100 0.136 0.000 0.849 557 P CB 0.202 31.957 31.700 0.092 0.000 0.787 558 A N 0.343 123.151 122.820 -0.020 0.000 2.024 558 A HA -0.136 4.184 4.320 0.000 0.000 0.220 558 A C 2.313 179.808 177.584 -0.149 0.000 1.164 558 A CA 0.977 52.983 52.037 -0.051 0.000 0.643 558 A CB -1.644 17.322 19.000 -0.058 0.000 0.806 558 A HN 0.203 nan 8.150 nan 0.000 0.451 559 L N -1.317 119.697 121.223 -0.347 0.000 2.551 559 L HA -0.057 4.283 4.340 0.000 0.000 0.230 559 L C -0.325 176.131 176.870 -0.690 0.000 1.163 559 L CA 0.729 55.211 54.840 -0.596 0.000 0.826 559 L CB -0.296 41.231 42.059 -0.885 0.000 0.943 559 L HN 0.395 nan 8.230 nan 0.000 0.452 560 F N -0.802 119.147 119.950 -0.003 0.000 2.579 560 F HA 0.709 5.236 4.527 0.000 0.000 0.324 560 F C 0.452 176.251 175.800 -0.001 0.000 1.058 560 F CA -0.248 57.751 58.000 -0.001 0.000 0.944 560 F CB 1.503 40.503 39.000 -0.000 0.000 1.245 560 F HN -0.240 nan 8.300 nan 0.000 0.477 561 E N 0.000 120.321 120.200 0.201 0.000 2.725 561 E HA 0.000 4.350 4.350 0.000 0.000 0.291 561 E CA 0.000 nan 56.400 nan 0.000 0.976 561 E CB 0.000 nan 29.700 nan 0.000 0.812 561 E HN 0.000 nan 8.360 nan 0.000 0.440